摘要
AlP可以作为过共晶Al-Si合金组织中初生Si的异质形核衬底来促进初生Si的形核,从而实现初生Si的细化,但目前还缺乏原子尺度上对异质形核机理的研究。利用基于密度泛函理论的第一性原理计算,研究了AlP/Si6种界面结构的黏附能、界面能、界面接触角及电子和键合作用。结果表明,AlP/Si(100)结构中以AlP与Si呈桥位相连的界面黏附能最高,可达4.23J/m^(2),界面平衡间距最短为0.211μm,界面能最低为0.29J/m^(2),界面接触角最小为19.9°。通过电子和键合作用详细分析了各界面稳定性强弱的原因及结合机理,计算结果与分析内容一致。
AlP can be used as the heterogeneous nucleation substrate of primary silicon in hypereutectic Al-Si alloy to promote the nucleation of primary Si and achieve the refinement of primary Si.However,there is still a lack of research on the mechanism of heterogeneous nucleation at atomic scale.The adhesion energy,interface energy,interface con⁃tact angle as well as electron and bond interaction of various AlP/Si interface structures were calculated and investi⁃gated based on the first principles of density functional theory.The results indicate that the interface adhesion energy of AlP/Si in AlP(100)structure reaches the maximum of 4.23 J/m^(2),and the shortest interface equilibrium distance is 0.211μm as well as the lowest interface energy of 0.29 J/m^(2).The minimum interface contact angle is 19.9°.The causes for the stability and combination mechanism of various interfaces were analyzed in detail through electron and bond cooperation,and the calculated results are consistent with the analyzed ones.
作者
张梦军
游志勇
李沐菲
张云冠
蒋傲雪
牛晓峰
ZHANG Mengjun;YOU Zhiyong;LI Mufei;ZHANG Yunguan;JIANG Aoxue;NIU Xiaofeng(School of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024)
出处
《特种铸造及有色合金》
CAS
北大核心
2024年第10期1352-1357,共6页
Special Casting & Nonferrous Alloys
基金
2021年中央引导地方科技发展资金资助项目(YDZJSX2021A008)。
关键词
过共晶AL-SI合金
异质形核
黏附能
界面能
第一性原理
Hypereutectic Al-Si Alloy
Heterogeneous Nucleation
Adhesion Energy
Interface Energy
First Principles
